2-chloro-3-nitro-N,N-bis(prop-2-enyl)pyridine-4-carboxamide

C12H12ClN3O3 — CID 64857246

IUPAC2-chloro-3-nitro-N,N-bis(prop-2-enyl)pyridine-4-carboxamide
SMILESC=CCN(CC=C)C(=O)c1ccnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C12H12ClN3O3/c1-3-7-15(8-4-2)12(17)9-5-6-14-11(13)10(9)16(18)19/h3-6H,1-2,7-8H2
InChIKeyKPYJKYJTBNBADX-UHFFFAOYSA-N
MW281.70 g/mol
LogP2.46
Rot. Bonds6

About 2-chloro-3-nitro-N,N-bis(prop-2-enyl)pyridine-4-carboxamide

2-chloro-3-nitro-N,N-bis(prop-2-enyl)pyridine-4-carboxamide (PubChem CID 64857246) has the molecular formula C12H12ClN3O3 and a molecular weight of 281.70 g/mol. Its IUPAC name is 2-chloro-3-nitro-N,N-bis(prop-2-enyl)pyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-3-nitro-N,N-bis(prop-2-enyl)pyridine-4-carboxamide
PubChem CID64857246
Molecular FormulaC12H12ClN3O3
Molecular Weight281.70 g/mol
Exact Mass281.06
IUPAC Name2-chloro-3-nitro-N,N-bis(prop-2-enyl)pyridine-4-carboxamide
SMILESC=CCN(CC=C)C(=O)c1ccnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C12H12ClN3O3/c1-3-7-15(8-4-2)12(17)9-5-6-14-11(13)10(9)16(18)19/h3-6H,1-2,7-8H2
InChIKeyKPYJKYJTBNBADX-UHFFFAOYSA-N
XLogP2.46
TPSA76.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.70
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[3-(dimethylamino)propyl]-N-ethyl-3-nitropyridine-4-carboxamide
CID 102978941
2-chloro-5-nitro-N,N-bis(prop-2-enyl)pyridine-4-carboxamide
CID 103730747
2-chloro-N-methyl-3-nitro-N-pyridin-4-ylpyridine-4-carboxamide
CID 106934906
2-chloro-N-methoxy-3-nitro-N-propylpyridine-4-carboxamide
CID 114277069
2-chloro-N-methyl-N-(2-methylsulfonylethyl)-3-nitropyridine-4-carboxamide
CID 79208594
2,3-difluoro-N,N-bis(prop-2-enyl)pyridine-4-carboxamide
CID 105380282
2-chloro-3-nitropyridine-4-carboxylic acid;nitrous acid
CID 175487239
2-chloro-N-ethyl-3-nitro-N-(oxolan-3-ylmethyl)pyridine-4-carboxamide
CID 64868737
2-chloro-N-cycloheptyl-N-methyl-3-nitropyridine-4-carboxamide
CID 64856669
2-chloro-N',N'-dimethyl-3-nitropyridine-4-carbohydrazide
CID 83014753
2-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]-3-nitropyridine-4-carboxamide
CID 115700391
2-chloro-N-(2-fluorophenyl)-N-methyl-3-nitropyridine-4-carboxamide
CID 64857632

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-nitro-N,N-bis(prop-2-enyl)pyridine-4-carboxamide?
The IUPAC name of 2-chloro-3-nitro-N,N-bis(prop-2-enyl)pyridine-4-carboxamide (CID 64857246) is 2-chloro-3-nitro-N,N-bis(prop-2-enyl)pyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-3-nitro-N,N-bis(prop-2-enyl)pyridine-4-carboxamide?
The canonical SMILES for 2-chloro-3-nitro-N,N-bis(prop-2-enyl)pyridine-4-carboxamide is C=CCN(CC=C)C(=O)c1ccnc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 2-chloro-3-nitro-N,N-bis(prop-2-enyl)pyridine-4-carboxamide?
The InChIKey is KPYJKYJTBNBADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O3/c1-3-7-15(8-4-2)12(17)9-5-6-14-11(13)10(9)16(18)19/h3-6H,1-2,7-8H2.
What are the key properties of 2-chloro-3-nitro-N,N-bis(prop-2-enyl)pyridine-4-carboxamide?
2-chloro-3-nitro-N,N-bis(prop-2-enyl)pyridine-4-carboxamide has a molecular weight of 281.70 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-nitro-N,N-bis(prop-2-enyl)pyridine-4-carboxamide is sourced from PubChem (CID 64857246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).